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Type | HazMat fee for 500 gram (Estimated) |
Excepted Quantity | USD 0.00 |
Limited Quantity | USD 15-60 |
Inaccessible (Haz class 6.1), Domestic | USD 80+ |
Inaccessible (Haz class 6.1), International | USD 150+ |
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CAS No. : | 22038-85-3 | MDL No. : | MFCD06738691 |
Formula : | C8H8F3N | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | DZCAUMADOBDJJH-SSDOTTSWSA-N |
M.W : | 175.15 | Pubchem ID : | 11789718 |
Synonyms : |
|
Num. heavy atoms : | 12 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.25 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 4.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 39.11 |
TPSA : | 26.02 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -6.0 cm/s |
Log Po/w (iLOGP) : | 1.55 |
Log Po/w (XLOGP3) : | 1.93 |
Log Po/w (WLOGP) : | 3.18 |
Log Po/w (MLOGP) : | 2.34 |
Log Po/w (SILICOS-IT) : | 2.14 |
Consensus Log Po/w : | 2.23 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 2.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.38 |
Solubility : | 0.73 mg/ml ; 0.00417 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.1 |
Solubility : | 1.39 mg/ml ; 0.00794 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -2.97 |
Solubility : | 0.188 mg/ml ; 0.00107 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.21 |
Signal Word: | Danger | Class: | 8 |
Precautionary Statements: | P280-P301+P330+P331-P302+P352-P304+P340-P305+P351+P338-P310 | UN#: | 2735 |
Hazard Statements: | H314 | Packing Group: | Ⅲ |
GHS Pictogram: |
* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
31% | Stage #1: With L-Tartaric acid In isopropyl alcohol for 0.5 h; Reflux Stage #2: With sodium carbonate In water |
INTERMEDIATE PREPARATION 5; L-Tartaric acid (36 g, 240.0 mmol) was added to a solution of 2,2,2-trifluoro-1- phenylethanamine (40 g, 228.57 mmol) in isopropanol (400 mL). The solution was heated to reflux for 30 min. The mixture was cooled and the solid was collected by filtration. The material was diluted with Na2C03/H20 and the aqueous mixture was extracted with methylene chloride (3 x 100 mL). The combined organic extracts were dried over K2C03 and concentrated under reduced pressure to afford (1 f?)-2,2,2-trifluoro-1-phenylethanamine (12.5 g, 31 percent yield) as a white solid. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
28% | With L-Tartaric acid In isopropyl alcohol at 20 - 70℃; Resolution of racemate | R-(-)-2,2,2-Trifluoro-l-phenylethylamineA mixture of racemic 2,2,2-trifluoro-l-phenylethylamine (2580g), L-tartaric acid (2255g) and isopropanol (45L) was heated (in three equal parts using 20L flange flasks) to form a solution at 70°C. The reaction mixtures were allowed to stand while slowly cooling overnight to room temperature. The resulting solid salt was filtered, washed with cold isopropanol (~3L) and combined. The mother liquor, mainly containing the (S)-isomer salt was kept separate. The damp solid salt was recrystallised from isopropanol (35L) overnight. The resultant material salt was recrystallised three times from isopropanol (20L for each recrystallisation). At this stage a small sample was worked-up to provide the amine free base. Chiral HPLC indicated it had 91percent ee. This material was recrystallised twice from isopropanol (18L for each recrystallisation). At this stage a small sample was worked-up to provide the amine free base. Chiral HPLC indicated it had 99.5percent ee. This material was dried at 40°C in a circulating air cabinet to give the tartrate salt (1476g). This was added to ice (~2kg) and 32percent sodium hydroxide solution (1138ml) was added while stirring. The mixture was extracted with diethyl ether (3 x 2L). The combined ether layers were dried over a mixture of anhydrous potassium carbonate and sodium sulphate and the solvent evaporated to give R-(-)-2,2,2-trifluoro-l-phenylethyl amine as a colourless oil (732g, 28percent)(chiral HPLC indicated 99.2percent ee) which crystallised on standing |
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